2,5-dihydrochromene-4a,7-diol

C9H10O3 — CID 21416083

IUPAC2,5-dihydrochromene-4a,7-diol
SMILESOC1=CCC2(O)C=CCOC2=C1
InChIInChI=1S/C9H10O3/c10-7-2-4-9(11)3-1-5-12-8(9)6-7/h1-3,6,10-11H,4-5H2
InChIKeyDLKWYNWFYNNODM-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.03
Rot. Bonds

About 2,5-dihydrochromene-4a,7-diol

2,5-dihydrochromene-4a,7-diol (PubChem CID 21416083) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,5-dihydrochromene-4a,7-diol.

Molecular Properties

Compound Name2,5-dihydrochromene-4a,7-diol
PubChem CID21416083
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2,5-dihydrochromene-4a,7-diol
SMILESOC1=CCC2(O)C=CCOC2=C1
InChIInChI=1S/C9H10O3/c10-7-2-4-9(11)3-1-5-12-8(9)6-7/h1-3,6,10-11H,4-5H2
InChIKeyDLKWYNWFYNNODM-UHFFFAOYSA-N
XLogP1.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4-phenylcyclohexa-1,5-diene-1,4-diol
CID 22065259
bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone
CID 141380895
4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol
CID 70602323
3,10-dihydropyrano[2,3-c]indol-7-one
CID 69190633
2H-pyran-6-ol
CID 6452697
4-prop-1-enylcyclohexa-1,5-diene-1,4-diol
CID 66591586
lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate
CID 172704496
4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol
CID 139886951
1-(cyclohepten-1-yl)cyclohex-2-en-1-ol
CID 106651589
(5R)-5-ethyl-5-hydroxy-2H-oxepin-6-one
CID 135139694

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydrochromene-4a,7-diol?
The IUPAC name of 2,5-dihydrochromene-4a,7-diol (CID 21416083) is 2,5-dihydrochromene-4a,7-diol.
What is the SMILES notation for 2,5-dihydrochromene-4a,7-diol?
The canonical SMILES for 2,5-dihydrochromene-4a,7-diol is OC1=CCC2(O)C=CCOC2=C1.
What is the InChIKey of 2,5-dihydrochromene-4a,7-diol?
The InChIKey is DLKWYNWFYNNODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-2-4-9(11)3-1-5-12-8(9)6-7/h1-3,6,10-11H,4-5H2.
What are the key properties of 2,5-dihydrochromene-4a,7-diol?
2,5-dihydrochromene-4a,7-diol has a molecular weight of 166.18 g/mol, XLogP of 1.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydrochromene-4a,7-diol is sourced from PubChem (CID 21416083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).